Cas no 855207-59-9 (2-Chloro-5-phenylbenzoic acid)

2-Chloro-5-phenylbenzoic acid structure
2-Chloro-5-phenylbenzoic acid structure
Product Name:2-Chloro-5-phenylbenzoic acid
CAS No:855207-59-9
MF:C13H9ClO2
MW:232.66236281395
MDL:MFCD09042509
CID:1037827
PubChem ID:16768902
Update Time:2024-10-26

2-Chloro-5-phenylbenzoic acid Chemical and Physical Properties

Names and Identifiers

    • 4-Chloro-[1,1'-biphenyl]-3-carboxylic acid
    • 2-chloro-5-phenylbenzoic acid
    • 4-chlorobiphenyl-3-carboxylic acid
    • 3274AC
    • AK107849
    • 4-Chloro[1,1'-biphenyl]-3-carboxylic acid
    • 4-CHLORO-1,1'-BIPHENYL-3-CARBOXYLIC ACID
    • Z1259335814
    • 4-Chloro[1,1′-biphenyl]-3-carboxylic acid (ACI)
    • AKOS000124980
    • 855207-59-9
    • MFCD09042509
    • EN300-74991
    • SCHEMBL122520
    • 4-Chloro-[1,1-biphenyl]-3-carboxylicacid
    • DB-357894
    • F30150
    • Z363994886
    • DS-3718
    • 4-Chloro-[1,1'-biphenyl]-3-carboxylicacid
    • DTXSID00588095
    • CS-0156460
    • 2-Chloro-5-phenylbenzoic acid
    • MDL： MFCD09042509
    • Inchi： 1S/C13H9ClO2/c14-12-7-6-10(8-11(12)13(15)16)9-4-2-1-3-5-9/h1-8H,(H,15,16)
    • InChI Key： VQEKSOLICHLCHS-UHFFFAOYSA-N
    • SMILES： O=C(C1C(Cl)=CC=C(C2C=CC=CC=2)C=1)O

Computed Properties

  • Exact Mass: 232.02900
  • Monoisotopic Mass: 232.0291072g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 2
  • Heavy Atom Count: 16
  • Rotatable Bond Count: 2
  • Complexity: 248
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • XLogP3: 4.2
  • Topological Polar Surface Area: 37.3

Experimental Properties

  • PSA: 37.30000
  • LogP: 3.70520

2-Chloro-5-phenylbenzoic acid Security Information

2-Chloro-5-phenylbenzoic acid Customs Data

  • HS CODE：2916399090
  • Customs Data：

    China Customs Code:

    2916399090

    Overview:

    2916399090 Other aromatic monocarboxylic acids. VAT:17.0% Tax refund rate:9.0% Regulatory conditions:nothing MFN tariff:6.5% general tariff:30.0%

    Declaration elements:

    Product Name, component content, use to, Acrylic acid\Acrylates or esters shall be packaged clearly

    Summary:

    2916399090 other aromatic monocarboxylic acids, their anhydrides, halides, peroxides, peroxyacids and their derivatives VAT:17.0% Tax rebate rate:9.0% Supervision conditions:none MFN tariff:6.5% General tariff:30.0%

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2-Chloro-5-phenylbenzoic acid Production Method

Production Method 1

Reaction Conditions
1.1 Reagents: Sodium carbonate Catalysts: Palladium Solvents: Water ;  1 h, reflux
1.2 Reagents: Hydrochloric acid Solvents: Water
Reference
Palladium charcoal-catalyzed, ligandless Suzuki reaction by using tetraarylborates in water
Lu, Gang; et al, Tetrahedron Letters, 2005, 46(24), 4255-4259

Production Method 2

Reaction Conditions
1.1 Reagents: Potassium hydroxide Catalysts: Palladium ,  L-Threonyl-L-seryl-L-asparaginyl-L-alanyl-L-valyl-L-histidyl-L-prolyl-L-threonyl… Solvents: Water ;  24 h, 60 °C
1.2 Reagents: Hydrochloric acid Solvents: Water
Reference
Exploring the mechanism of Stille C-C coupling via peptide-capped Pd nanoparticles results in low temperature reagent selectivity
Pacardo, Dennis B.; et al, Catalysis Science & Technology, 2013, 3(3), 745-753

Production Method 3

Reaction Conditions
1.1 Reagents: Butyllithium ,  Potassium tert-butoxide Solvents: Tetrahydrofuran
Reference
Mechanistic studies on metallation reactions: evidence for the formation of metallated gem-dialcolate intermediate (Li or K) directing ortho-dimetallation
Tilly, David, 2006, , ,

Production Method 4

Reaction Conditions
1.1 Reagents: Butyllithium ,  Potassium tert-butoxide Solvents: Tetrahydrofuran ;  5 min, -78 °C; -78 °C → -30 °C
1.2 Solvents: Tetrahydrofuran ;  1.5 h, -30 °C
1.3 Reagents: Hexachloroethane Solvents: Tetrahydrofuran ;  -78 °C; -78 °C → rt; overnight, rt
1.4 Reagents: Hydrochloric acid Solvents: Water ;  pH 1, rt
Reference
The expedient and regioselective metalation of unprotected biphenyl-2-, -3-, and -4-carboxylic acids
Tilly, David; et al, European Journal of Organic Chemistry, 2005, (1), 174-182

Production Method 5

Reaction Conditions
1.1 Reagents: Potassium carbonate Catalysts: (SP-4-2)-[1,1′-Bis[bis(1,1-dimethylethyl)phosphino-κP]ferrocene]dichloropalladiu… Solvents: Dimethylformamide ;  rt → 60 °C
Reference
Design, synthesis and identification of novel benzimidazole derivatives as highly potent NPY Y5 receptor antagonists with attractive in vitro ADME profiles
Tamura, Yuusuke; et al, Bioorganic & Medicinal Chemistry Letters, 2012, 22(17), 5498-5502

Production Method 6

Reaction Conditions
1.1 Reagents: Sodium carbonate ,  Triphenylphosphine Catalysts: Palladium Solvents: 1,2-Dimethoxyethane ,  Water
2.1 Reagents: Butyllithium ,  Potassium tert-butoxide Solvents: Tetrahydrofuran
Reference
Mechanistic studies on metallation reactions: evidence for the formation of metallated gem-dialcolate intermediate (Li or K) directing ortho-dimetallation
Tilly, David, 2006, , ,

Production Method 7

Reaction Conditions
1.1 Reagents: Triphenylphosphine Catalysts: Palladium Solvents: 1,2-Dimethoxyethane ;  20 min, rt
1.2 Reagents: Sodium carbonate Solvents: Water ;  24 h, 85 °C
1.3 Reagents: Hydrochloric acid Solvents: Water ;  pH 1, rt
2.1 Reagents: Butyllithium ,  Potassium tert-butoxide Solvents: Tetrahydrofuran ;  5 min, -78 °C; -78 °C → -30 °C
2.2 Solvents: Tetrahydrofuran ;  1.5 h, -30 °C
2.3 Reagents: Hexachloroethane Solvents: Tetrahydrofuran ;  -78 °C; -78 °C → rt; overnight, rt
2.4 Reagents: Hydrochloric acid Solvents: Water ;  pH 1, rt
Reference
The expedient and regioselective metalation of unprotected biphenyl-2-, -3-, and -4-carboxylic acids
Tilly, David; et al, European Journal of Organic Chemistry, 2005, (1), 174-182

2-Chloro-5-phenylbenzoic acid Raw materials

2-Chloro-5-phenylbenzoic acid Preparation Products

2-Chloro-5-phenylbenzoic acid Suppliers

Amadis Chemical Company Limited
Gold Member
Audited Supplier Audited Supplier
(CAS:855207-59-9)2-Chloro-5-phenylbenzoic acid
Order Number:A1181711
Stock Status:in Stock
Quantity:5g
Purity:99%
Pricing Information Last Updated:Friday, 30 August 2024 01:47
Price ($):358.0

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Amadis Chemical Company Limited
(CAS:855207-59-9)2-Chloro-5-phenylbenzoic acid
A1181711
Purity:99%
Quantity:5g
Price ($):358.0
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